3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole

C18H18N2O4 — CID 831566

IUPAC3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccccc3C)n2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-12-6-4-5-7-14(12)23-11-17-19-18(20-24-17)13-8-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3
InChIKeyDERRMDAAWZDWBE-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.64
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 831566) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID831566
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(COc3ccccc3C)n2)cc1OC
InChIInChI=1S/C18H18N2O4/c1-12-6-4-5-7-14(12)23-11-17-19-18(20-24-17)13-8-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3
InChIKeyDERRMDAAWZDWBE-UHFFFAOYSA-N
XLogP3.64
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole (CID 831566) is 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(COc3ccccc3C)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is DERRMDAAWZDWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-6-4-5-7-14(12)23-11-17-19-18(20-24-17)13-8-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 326.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 831566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).